1-ethyl-N-methyl-5-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 628679
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1nc(cs1)c1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCc1scc(n1)c1ccccc1)CC2)CC
• InChI: InChI=1S/C21H25N5OS/c1-3-26-18-10-9-15(11-16(18)20(25-26)21(27)22-2)23-12-19-24-17(13-28-19)14-7-5-4-6-8-14/h4-8,13,15,23H,3,9-12H2,1-2H3,(H,22,27)
• InChIKey: PNLMGZXVEUUBAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-5-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-methyl-5-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-ethyl-N-methyl-5-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.187349
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.46829635
• LogD (pH = 7.4): 2.198611
• Log P: 2.8629165
• 摩尔折射率: 122.8406 cm^3
• 极化性: 43.584267 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.01
• LOG S: -5.47
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5